4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile

C13H12BrN3S — CID 63883829

IUPAC4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile
SMILESCN(Cc1ccnc(C#N)c1)Cc1csc(Br)c1
InChIInChI=1S/C13H12BrN3S/c1-17(8-11-5-13(14)18-9-11)7-10-2-3-16-12(4-10)6-15/h2-5,9H,7-8H2,1H3
InChIKeyCKIZEEHOPDISCP-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.41
Rot. Bonds4

About 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile

4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile (PubChem CID 63883829) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile
PubChem CID63883829
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile
SMILESCN(Cc1ccnc(C#N)c1)Cc1csc(Br)c1
InChIInChI=1S/C13H12BrN3S/c1-17(8-11-5-13(14)18-9-11)7-10-2-3-16-12(4-10)6-15/h2-5,9H,7-8H2,1H3
InChIKeyCKIZEEHOPDISCP-UHFFFAOYSA-N
XLogP3.41
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridin-2-amine
CID 62464675
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile
CID 54942356
4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbonitrile
CID 63884796
4-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbonitrile
CID 63884612
4-[[2-methylpropyl(propan-2-yl)amino]methyl]pyridine-2-carbonitrile
CID 63885383
4-[[cyclopentyl(methyl)amino]methyl]pyridine-2-carbonitrile
CID 63883628
4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]pyridine-2-carbonitrile
CID 63886160
6-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N-methylpyridin-2-amine
CID 79244017
2-[(2-cyano-4-pyridinyl)methyl-methylamino]-N-propylacetamide
CID 63886350
N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide
CID 61394479
2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile
CID 55231921
4-[[2-cyanoethyl(propan-2-yl)amino]methyl]pyridine-2-carbonitrile
CID 63880764

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile (CID 63883829) is 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile is CN(Cc1ccnc(C#N)c1)Cc1csc(Br)c1.
What is the InChIKey of 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile?
The InChIKey is CKIZEEHOPDISCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c1-17(8-11-5-13(14)18-9-11)7-10-2-3-16-12(4-10)6-15/h2-5,9H,7-8H2,1H3.
What are the key properties of 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile?
4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile has a molecular weight of 322.23 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63883829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).